(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H29N3O2 — CID 95930381

IUPAC(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCCNC(=O)N1C[C@@H]2CC=CC[C@H]2C1)C1CCCCC1
InChIInChI=1S/C18H29N3O2/c22-17(14-6-2-1-3-7-14)19-10-11-20-18(23)21-12-15-8-4-5-9-16(15)13-21/h4-5,14-16H,1-3,6-13H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1
InChIKeyVBLYAFRJBNTQHX-HOTGVXAUSA-N
MW319.45 g/mol
LogP2.29
Rot. Bonds4

About (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 95930381) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID95930381
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCCNC(=O)N1C[C@@H]2CC=CC[C@H]2C1)C1CCCCC1
InChIInChI=1S/C18H29N3O2/c22-17(14-6-2-1-3-7-14)19-10-11-20-18(23)21-12-15-8-4-5-9-16(15)13-21/h4-5,14-16H,1-3,6-13H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1
InChIKeyVBLYAFRJBNTQHX-HOTGVXAUSA-N
XLogP2.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 71940931
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CID 113223981
N-(2-aminoethyl)-1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxamide
CID 64766671
(2R)-2-cyclobutyl-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-1-carboxamide
CID 97310729
N-propylcyclooctanecarboxamide
CID 65022755
N-(3-amino-3-sulfanylidenepropyl)cyclohexanecarboxamide
CID 62665924
1-N-cyclopentyl-3-N-[2-(methylamino)ethyl]piperidine-1,3-dicarboxamide
CID 119500364
(3aS,7aR)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 95933779
N-propylcyclohexanecarboxamide;hydrochloride
CID 174790388
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohexanecarboxamide
CID 108537602
N-[2-(cycloheptylamino)ethyl]azepane-1-carboxamide
CID 115306511
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 95930381) is (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is O=C(NCCNC(=O)N1C[C@@H]2CC=CC[C@H]2C1)C1CCCCC1.
What is the InChIKey of (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is VBLYAFRJBNTQHX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N3O2/c22-17(14-6-2-1-3-7-14)19-10-11-20-18(23)21-12-15-8-4-5-9-16(15)13-21/h4-5,14-16H,1-3,6-13H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1.
What are the key properties of (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[2-(cyclohexanecarbonylamino)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 95930381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).